Fe4O5F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-781507 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Fe4O5F3

MP-ID

mp-781507

Elements

Sites

Density

4.3514

g/cm³

Volume

275.04

Å³

Cell a

4.7736

Cell b

6.0649

Cell c

9.9944

α Angle

107.48

β Angle

94.45

γ Angle

90.15

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
20.18	4.4012	1.6	(1,0,-1)
25.38	3.5088	100.0	(1,0,-2)
27.61	3.2312	91.8	(1,0,2)
32.42	2.7618	1.1	(1,-1,-2)
32.52	2.7531	1.5	(1,1,-3)
35.05	2.5598	24.5	(1,-2,1)
35.06	2.5594	24.7	(0,2,1)
35.13	2.5544	22.5	(1,2,-1)
35.16	2.5526	22.9	(0,2,-3)
37.82	2.3787	7.9	(2,0,0)
37.88	2.3751	8.4	(0,0,4)
39.19	2.2987	8.5	(1,-2,-1)
39.35	2.2899	9.1	(1,2,-3)
39.79	2.2653	1.1	(1,1,-4)
40.69	2.2171	1.3	(2,1,-1)
40.80	2.2116	7.1	(1,2,1)
40.82	2.2108	7.0	(1,-2,3)
41.01	2.2006	2.1	(2,0,-2)
41.06	2.1985	2.4	(1,0,-4)
43.95	2.0602	2.7	(2,0,2)
43.99	2.0584	2.8	(1,0,4)
45.76	1.9826	1.6	(2,-1,-2)
45.87	1.9782	1.7	(2,1,-3)
48.04	1.8941	1.3	(1,-1,-4)

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Energy Properties

Formation Energy/atom

-1.84453

eV/atom

Energy/atom

-7.20816

eV/atom

Energy above Hull

0.1052

eV/atom

Uncorrected Energy

-6.0544

eV/atom

Volume/atom

11.46

Å³

c/a Ratio

2.0937

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

38.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.138160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.417

Element Family

Metalloid-Nonmetal

Solute Fraction

0.583

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0776

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9588

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.657%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8807

smaller = more stable mixing

VEC

5.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9808

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.316

Family

O-rich Multi-Component

Matrix Element

O · 0.417

Related Tasks

Related computation task IDs (1)

aaacyprp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-781507

Reference Citation

The crystal structure and related material properties of Fe4O5F3 were obtained from the Materials Project database (MP-ID: mp-781507, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Fe4O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77356400
_cell_length_b   6.06488330
_cell_length_c   9.99437582
_cell_angle_alpha   107.48477529
_cell_angle_beta   94.45350449
_cell_angle_gamma   90.14825408
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4O5F3
_chemical_formula_sum   'Fe8 O10 F6'
_cell_volume   275.04396215
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe0  1  0.55589800  0.87717900  0.23540900  1.0
  Fe  Fe1  1  0.49988200  0.62650200  0.74657500  1.0
  Fe  Fe2  1  0.44509000  0.13234300  0.77135000  1.0
  Fe  Fe3  1  0.48477400  0.37680200  0.27111100  1.0
  Fe  Fe4  1  0.97255400  0.49457900  0.99210400  1.0
  Fe  Fe5  1  0.02391400  0.25069700  0.49358000  1.0
  Fe  Fe6  1  0.00009900  0.00462800  0.00610900  1.0
  Fe  Fe7  1  0.01044900  0.73995400  0.48909500  1.0
  O  O8  1  0.20129000  0.45522800  0.40920100  1.0
  O  O9  1  0.16228700  0.20479700  0.91186500  1.0
  O  O10  1  0.30271600  0.82865300  0.65558200  1.0
  O  O11  1  0.30828300  0.07553100  0.15288500  1.0
  O  O12  1  0.30330900  0.32657900  0.65531600  1.0
  O  O13  1  0.68203700  0.92634200  0.85122800  1.0
  O  O14  1  0.67233400  0.42059800  0.84548300  1.0
  O  O15  1  0.71424300  0.17493400  0.34956700  1.0
  O  O16  1  0.69912300  0.67271400  0.34295000  1.0
  O  O17  1  0.82160600  0.79392800  0.08756600  1.0
  F  F18  1  0.20999900  0.94740100  0.39812200  1.0
  F  F19  1  0.19155000  0.69677000  0.90090100  1.0
  F  F20  1  0.30047900  0.57483500  0.14852200  1.0
  F  F21  1  0.80712000  0.54981100  0.59780200  1.0
  F  F22  1  0.79537400  0.30617600  0.10222400  1.0
  F  F23  1  0.83558800  0.04302000  0.58545500  1.0

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